CID 90375558

Schembl15994790

Structural Information

Molecular Formula
C27H42O5
SMILES
C[C@H](CCCC(C)(C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C27H42O5/c1-16(6-5-11-27(4,32)24(30)31)19-7-8-20-23-21(10-13-26(19,20)3)25(2)12-9-18(28)14-17(25)15-22(23)29/h14,16,19-23,29,32H,5-13,15H2,1-4H3,(H,30,31)/t16-,19-,20+,21+,22-,23+,25+,26-,27?/m1/s1
InChIKey
DUYGXKURNABVMD-AFZHRHKUSA-N
Compound name
(6R)-2-hydroxy-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

446.30322 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 212.6
[M+Na]+ 469.29244 213.9
[M-H]- 445.29594 211.5
[M+NH4]+ 464.33704 228.1
[M+K]+ 485.26638 208.8
[M+H-H2O]+ 429.30048 208.5
[M+HCOO]- 491.30142 213.1
[M+CH3COO]- 505.31707 230.1
[M+Na-2H]- 467.27789 208.9
[M]+ 446.30267 207.0
[M]- 446.30377 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe